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ChemSpider 2D Image | tetramethylenedisulfotetramine | C4H8N4O4S2

tetramethylenedisulfotetramine

  • Molecular FormulaC4H8N4O4S2
  • Average mass240.261 Da
  • Monoisotopic mass239.998688 Da
  • ChemSpider ID57722

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,2,6,6-Tétraoxyde de 2,6-dithia-1,3,5,7-tétraazatricyclo[3.3.1.13,7]décane [French] [ACD/IUPAC Name]
2,6-Dithia-1,3,5,7-tetraazaadamantane 2,2,6,6-tetraoxide
2,6-Dithia-1,3,5,7-tetraazatricyclo[3.3.1.13,7]decan-2,2,6,6-tetraoxid [German] [ACD/IUPAC Name]
2,6-Dithia-1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane 2,2,6,6-tetraoxide [ACD/IUPAC Name]
2,6-Dithia-1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane, 2,2,6,6-tetraoxide [ACD/Index Name]
2,6-Dithia-1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane 2,2,6,6-tetraoxide
200-835-2 [EINECS]
80-12-6 [RN]
MFCD00221771
tetramethylenedisulfotetramine [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F6TS3WME05 [DBID]
BRN 0257816 [DBID]
NSC 172824 [DBID]
NSC172824 [DBID]
UNII:F6TS3WME05 [DBID]
UNII-F6TS3WME05 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.3±0.1 g/cm3
Boiling Point: 498.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 255.1±28.7 °C
Index of Refraction: 1.866
Molar Refractivity: 47.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -4.96
ACD/LogD (pH 5.5): -3.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 147.1±5.0 dyne/cm
Molar Volume: 105.2±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.74E-007  (Modified Grain method)
    Subcooled liquid VP: 2.22E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -3.52 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  250 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  250.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.079E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.52  (KowWin est)
  Log Kaw used:  -0.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -2.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6332
   Biowin2 (Non-Linear Model)     :   0.4006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6682  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0763
   Biowin6 (MITI Non-Linear Model):   0.0304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3560
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00296 Pa (2.22E-005 mm Hg)
  Log Koa (Koawin est  ): -2.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00101 
       Octanol/air (Koa) model:  6.62E-016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0353 
       Mackay model           :  0.075 
       Octanol/air (Koa) model:  5.3E-014 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.1266 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.833 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.53
      Log Koc:  1.244 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.00274 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.913  hours
    Half-Life from Model Lake :      150.8  hours   (6.285 days)

 Removal In Wastewater Treatment:
    Total removal:              52.88  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.97  percent
    Total to Air:               51.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.02            0.794        1000       
   Water     88.9            900          1000       
   Soil      9.87            1.8e+003     1000       
   Sediment  0.171           8.1e+003     0          
     Persistence Time: 94.2 hr

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